ID: ALA563793

Max Phase: Preclinical

Molecular Formula: C20H30O

Molecular Weight: 286.46

Molecule Type: Small molecule

Representations

Synonyms (1): Abietadien-18-al
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C=O)[C@H]2CC1

Standard InChI:  InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1

Standard InChI Key:  HOFSYSONRIGEAC-LWYYNNOASA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 286.46

Molecular Weight (Monoisotopic): 286.2297

AlogP: 5.32

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 2.99

References

1. González MA, Correa-Royero J, Agudelo L, Mesa A, Betancur-Galvis L..  (2009)  Synthesis and biological evaluation of abietic acid derivatives.,  44  (6): [PMID:19217699] [10.1016/j.ejmech.2009.01.014]

Source

Source(1):

• Scientific Literature